1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-(1,1,3-trioxo-1-benzothiophen-7-yl)phenyl]methyl]urea

C21H15N3O4S2 — CID 167101572

IUPAC1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-(1,1,3-trioxo-1-benzothiophen-7-yl)phenyl]methyl]urea
SMILESC#Cc1nc(NC(=O)NCc2ccc(-c3cccc4c3S(=O)(=O)CC4=O)cc2)cs1
InChIInChI=1S/C21H15N3O4S2/c1-2-19-23-18(11-29-19)24-21(26)22-10-13-6-8-14(9-7-13)15-4-3-5-16-17(25)12-30(27,28)20(15)16/h1,3-9,11H,10,12H2,(H2,22,24,26)
InChIKeyMDLVJCTZYUXCMM-UHFFFAOYSA-N
MW437.50 g/mol
LogP3.08
Rot. Bonds4

About 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-(1,1,3-trioxo-1-benzothiophen-7-yl)phenyl]methyl]urea

1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-(1,1,3-trioxo-1-benzothiophen-7-yl)phenyl]methyl]urea (PubChem CID 167101572) has the molecular formula C21H15N3O4S2 and a molecular weight of 437.50 g/mol. Its IUPAC name is 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-(1,1,3-trioxo-1-benzothiophen-7-yl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-(1,1,3-trioxo-1-benzothiophen-7-yl)phenyl]methyl]urea
PubChem CID167101572
Molecular FormulaC21H15N3O4S2
Molecular Weight437.50 g/mol
Exact Mass437.05
IUPAC Name1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-(1,1,3-trioxo-1-benzothiophen-7-yl)phenyl]methyl]urea
SMILESC#Cc1nc(NC(=O)NCc2ccc(-c3cccc4c3S(=O)(=O)CC4=O)cc2)cs1
InChIInChI=1S/C21H15N3O4S2/c1-2-19-23-18(11-29-19)24-21(26)22-10-13-6-8-14(9-7-13)15-4-3-5-16-17(25)12-30(27,28)20(15)16/h1,3-9,11H,10,12H2,(H2,22,24,26)
InChIKeyMDLVJCTZYUXCMM-UHFFFAOYSA-N
XLogP3.08
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-(1,1,3-trioxo-1-benzothiophen-7-yl)phenyl]methyl]urea?
The IUPAC name of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-(1,1,3-trioxo-1-benzothiophen-7-yl)phenyl]methyl]urea (CID 167101572) is 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-(1,1,3-trioxo-1-benzothiophen-7-yl)phenyl]methyl]urea.
What is the SMILES notation for 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-(1,1,3-trioxo-1-benzothiophen-7-yl)phenyl]methyl]urea?
The canonical SMILES for 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-(1,1,3-trioxo-1-benzothiophen-7-yl)phenyl]methyl]urea is C#Cc1nc(NC(=O)NCc2ccc(-c3cccc4c3S(=O)(=O)CC4=O)cc2)cs1.
What is the InChIKey of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-(1,1,3-trioxo-1-benzothiophen-7-yl)phenyl]methyl]urea?
The InChIKey is MDLVJCTZYUXCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O4S2/c1-2-19-23-18(11-29-19)24-21(26)22-10-13-6-8-14(9-7-13)15-4-3-5-16-17(25)12-30(27,28)20(15)16/h1,3-9,11H,10,12H2,(H2,22,24,26).
What are the key properties of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-(1,1,3-trioxo-1-benzothiophen-7-yl)phenyl]methyl]urea?
1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-(1,1,3-trioxo-1-benzothiophen-7-yl)phenyl]methyl]urea has a molecular weight of 437.50 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-(1,1,3-trioxo-1-benzothiophen-7-yl)phenyl]methyl]urea is sourced from PubChem (CID 167101572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).